5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid , CAS No.915302-94-2

CAS: 915302-94-2 Cat. No.: O1257872 Molecular Weight: 233.27 PubChem CID: 13422555

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)N2CC(CC2=O)C(=O)O
• IUPAC Name: 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
• InChIKey: CFGKWSDAMXTRHE-BFHBGLAWSA-N
• INCHI: 1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17)/t9-,11?/m1/s1
• Isomeric SMILES: C[C@H](C1=CC=CC=C1)N2CC(CC2=O)C(=O)O
• PubChem CID: 13422555
• Molecular Weight: 233.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 233.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.105 Da
• Monoisotopic Mass: 233.105 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1